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Re: bernd



Hallo Mr. Parkhurst,
 
we have a small conversion-problem with SO4, please see output:
 
Database file: E:\...............\Wateq4f.Amm
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
END
------------------------------------
Reading input data for simulation 1.
.....
------------------------------------
Reading input data for simulation 2.
------------------------------------
TITLE Mischung
SOLUTION 0
units mg/l
temp 10.5
pH 6.3
pe 4.5
redox Fe(2)/Fe(3)
density 1.000
O(0) 0.1
Na 6.0
K 3.0
Mg 12.8
Ca 120.0
Alkalinity 31.0 as HCO3
Cl 10.0
S(6) 400.0 as SO4 charge
N(5) 0.06
N(3) 0.01
Amm 2.03 as AmmH+
P 0.1
Si 10.0
Al 0.35
Mn 0.05
Fe(2) 85.8
Fe(3) 0.001
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0. Start-Parametersatz GW-Zustrom von SW zum SB Lohsa II
-----------------------------Solution composition------------------------------
Elements Molality Moles
Al 1.298e-005 1.298e-005
Alkalinity 5.084e-004 5.084e-004
Amm 1.069e-004 1.069e-004
Ca 2.996e-003 2.996e-003
Cl 2.823e-004 2.823e-004
Fe(2) 1.537e-003 1.537e-003
Fe(3) 1.792e-008 1.792e-008
K 7.677e-005 7.677e-005
Mg 5.268e-004 5.268e-004
Mn 9.107e-007 9.107e-007
N(3) 7.144e-007 7.144e-007
N(5) 4.287e-006 4.287e-006
Na 2.612e-004 2.612e-004
O(0) 6.254e-006 6.254e-006
P 3.231e-006 3.231e-006
S(6) 4.904e-003 4.904e-003 Charge balance
Si 1.665e-004 1.665e-004
----------------------------Description of solution----------------------------
pH = 6.300
pe = 4.500
Activity of water = 1.000
Ionic strength = 1.662e-002
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 1.045e-003
Total CO2 (mol/kg) = 1.045e-003
Temperature (deg C) = 10.500
Electrical balance (eq) = 5.204e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11
Total H = 1.110137e+002
Total O = 5.552913e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
Fe(2)/Fe(3) 2.3618 0.1329
N(3)/N(5) 9.1940 0.5174
O(-2)/O(0) 15.1069 0.8502
 

in wateq4f:    S(6) SO4-2 0.0 96.0616

if one compute SO4[mg/l] = 400 / 4.904e-003 = 81566
but shouldn't it be 96000 ??
 
I became nervously for my results from SELECTED_OUTPUT

where I had put for sulfate in mg/l: TOT("S(6)")*81360

Please, can you help me?
 
Thanks
Bernd
 
Bernd Ehret
University Cottbus
P.O.B. 101344
03013 Cottbus
fon:+49 (0) 355 / 69 - 4576
fax: +49 (0) 355 / 69 - 4235
email:
bernd.ehret@xxxxxxxxxxxxx

 


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